title: Comparative study of topological indices of macro/supramolecular RNA complex networks.
abstract: RNA function annotation is often based on alignment to a previously studied template. In contrast to the study of proteins, there are not many alignment-free methods to predict RNA functions if alignment fails. The use of topological indices (TIs) of RNA complex networks (CNs) to find quantitative structure-activity relationships (QSAR) may be an alternative to incorporate secondary structure or sequence-to-sequence similarity. Here, we introduce new QSAR-like techniques using RNA macromolecular CNs (mmCNs), where nodes are nucleotides, or RNA supramolecular CNs (smCNs), where nodes are RNA sequences. We studied a data set of 198 sequences including 18S-rRNAs (important phylogenetic molecular biomarkers). We constructed three types of RNA mmCNs: sequence-linear (SL), Cartesian-lattice (CL), and sequence-folding CNs (SF-CNs) and two smCNs: sequence-sequence disagreement CN (SSD) and sequence-sequence similarity (SSS-smCN). We reported the first comparative QSAR study with all these CIs and CNs, which includes: (i) spectral moments ( ( i )micro d ( w)) of SL-mmCNs (accuracy = 75.3%), (ii) electrostatic CIs (xi d ) of CL-mmCNs (>90%), (iii) thermodynamic parameters (Delta G, Delta H, Delta S, and T m) of SF-mmCNs (64.7%), (iv) disagreement-distribution moments ( M k ) of the SSD-smCN (79.3%), and (v) node centralities of the SSD-smCN (78.0%). Furthermore, we reported the experimental isolation of a new RNA sequence from Psidum guajava leaf tissue and its QSAR and BLAST prediction to illustrate the practical use of these methods. We also investigated the use of these CNs to explore rRNA diversity on bacteria, plants, and parasites from the Dactylogyrus genus. The HPL-mmCNs model was the best of all found. All the CNs and TIs, except SF-mmCNs, were introduced here by the first time for the QSAR study of RNA, which allowed a comparative study for RNA classification.
authors.affiliation: Department of Microbiology & Parasitology, Faculty of Pharmacy, University of Santiago de Compostela, Santiago de Compostela 15782, Spain. humberto.gonzalez@usc.es
authors.forename: Guillermín
authors.initials: G
authors.lastname: Agüero-Chapín
authors.forename: Agostinho
authors.initials: A
authors.lastname: Antunes
authors.forename: Florencio M
authors.initials: FM
authors.lastname: Ubeira
authors.forename: Kuo-Chen
authors.initials: KC
authors.lastname: Chou
authors.forename: Humberto
authors.initials: H
authors.lastname: González-Díaz
mesh_terms: D000818:Animals; D003198:Computer Simulation; D030561:Databases, Nucleic Acid; D014644:Genetic Variation; D048088:Informatics; D046911:Macromolecular Substances / Q000737:chemistry; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D010986:Platyhelminths / Q000737:chemistry / Q000235:genetics; D031647:Psidium / Q000235:genetics; D021281:Quantitative Structure-Activity Relationship; D012313:RNA / Q000737:chemistry* / Q000145:classification / Q000235:genetics; D012329:RNA, Bacterial / Q000737:chemistry / Q000235:genetics; D018510:RNA, Helminth / Q000737:chemistry / Q000235:genetics; D018749:RNA, Plant / Q000737:chemistry / Q000235:genetics; D012337:RNA, Ribosomal, 18S / Q000737:chemistry / Q000235:genetics; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D046911:Macromolecular Substances; D012329:RNA, Bacterial; D018510:RNA, Helminth; D018749:RNA, Plant; D012337:RNA, Ribosomal, 18S; D012313:RNA